PBF
  Mrv0541 02241214032D          

 21 22  0  0  0  0            999 V2000
    1.6103    0.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.9654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0393    0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -3.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    1.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08371

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=TVIDEEHSOPHZBR-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.85480219793616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
269.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.27439775164697205

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
269.2952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5924172844832603

> <JCHEM_PKA_STRONGEST_BASIC>
9.205193063904193

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
75.69180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-(BENZOYL)-PHENYLALANINE

$$$$